(3S,5S,8R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[4.5]dec-9-en-4-one

C25H48O3Si2 — CID 102028167

IUPAC(3S,5S,8R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[4.5]dec-9-en-4-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@]2(C=C[C@H](CO[Si](C)(C)C(C)(C)C)CC2)C1=O
InChIInChI=1S/C25H48O3Si2/c1-19(28-30(10,11)24(5,6)7)21-14-17-25(22(21)26)15-12-20(13-16-25)18-27-29(8,9)23(2,3)4/h12,15,19-21H,13-14,16-18H2,1-11H3/t19-,20+,21+,25+/m1/s1
InChIKeyIFPVGNCZWTUCJS-VWEIPLKFSA-N
MW452.83 g/mol
LogP7.35
Rot. Bonds6

About (3S,5S,8R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[4.5]dec-9-en-4-one

(3S,5S,8R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[4.5]dec-9-en-4-one (PubChem CID 102028167) has the molecular formula C25H48O3Si2 and a molecular weight of 452.83 g/mol. Its IUPAC name is (3S,5S,8R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[4.5]dec-9-en-4-one.

Molecular Properties

Compound Name(3S,5S,8R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[4.5]dec-9-en-4-one
PubChem CID102028167
Molecular FormulaC25H48O3Si2
Molecular Weight452.83 g/mol
Exact Mass452.31
IUPAC Name(3S,5S,8R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[4.5]dec-9-en-4-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@]2(C=C[C@H](CO[Si](C)(C)C(C)(C)C)CC2)C1=O
InChIInChI=1S/C25H48O3Si2/c1-19(28-30(10,11)24(5,6)7)21-14-17-25(22(21)26)15-12-20(13-16-25)18-27-29(8,9)23(2,3)4/h12,15,19-21H,13-14,16-18H2,1-11H3/t19-,20+,21+,25+/m1/s1
InChIKeyIFPVGNCZWTUCJS-VWEIPLKFSA-N
XLogP7.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.83
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,5S,8R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[4.5]dec-9-en-4-one?
The IUPAC name of (3S,5S,8R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[4.5]dec-9-en-4-one (CID 102028167) is (3S,5S,8R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[4.5]dec-9-en-4-one.
What is the SMILES notation for (3S,5S,8R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[4.5]dec-9-en-4-one?
The canonical SMILES for (3S,5S,8R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[4.5]dec-9-en-4-one is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CC[C@@]2(C=C[C@H](CO[Si](C)(C)C(C)(C)C)CC2)C1=O.
What is the InChIKey of (3S,5S,8R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[4.5]dec-9-en-4-one?
The InChIKey is IFPVGNCZWTUCJS-VWEIPLKFSA-N. The full InChI is InChI=1S/C25H48O3Si2/c1-19(28-30(10,11)24(5,6)7)21-14-17-25(22(21)26)15-12-20(13-16-25)18-27-29(8,9)23(2,3)4/h12,15,19-21H,13-14,16-18H2,1-11H3/t19-,20+,21+,25+/m1/s1.
What are the key properties of (3S,5S,8R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[4.5]dec-9-en-4-one?
(3S,5S,8R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[4.5]dec-9-en-4-one has a molecular weight of 452.83 g/mol, XLogP of 7.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,8R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-8-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[4.5]dec-9-en-4-one is sourced from PubChem (CID 102028167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).